GENERAL INFO

Title: fenamidone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424271
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17N3OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1296.02030315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 2.8207 -1.5778 3.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8770 -127.4408 -129.3757 2.4603 2.3612 7.4731

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Energies

Energy Value Units
SCF Done: -1296.02030315 Eh
Zero-point correction 0.309612 Eh
Thermal correction to Energy 0.329427 Eh
Thermal correction to Enthalpy 0.330372 Eh
Thermal correction to Gibbs Free Energy 0.259312 Eh
Sum of electronic and zero-point Energies -1295.710691 Eh
Sum of electronic and thermal Energies -1295.690876 Eh
Sum of electronic and thermal Enthalpies -1295.689931 Eh
Sum of electronic and thermal Free Energies -1295.760992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 2.8207 -1.5778 3.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8770 -127.4408 -129.3757 2.4603 2.3612 7.4731

JOB |

Energies

Energy Value Units
SCF Done: -1296.02030315 Eh

Energy Value Units
HF -1296.0203032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 2.8207 -1.5778 3.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8770 -127.4408 -129.3757 2.4603 2.3612 7.4731

JOB |

Energies

Energy Value Units
SCF Done: -1296.02030315 Eh

Energy Value Units
HF -1296.0203032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 2.8207 -1.5778 3.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8770 -127.4408 -129.3757 2.4603 2.3612 7.4731

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1296.08851390 Eh

Energy Value Units
HF -1296.0885139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4138 2.9469 -1.6106 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8079 -127.0874 -129.2802 2.5774 2.4365 7.1453

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